ethyl 2-amino-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate

• ChemBase编号: 94510
• 分子式: C13H11F3N2O2S
• 平均质量: 316.2988496
• 单一同位素质量: 316.04933326
• SMILES: s1c(c(c2ccc(cc2)C(F)(F)F)nc1N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1c1ccc(cc1)C(F)(F)F)N
• InChI: InChI=1S/C13H11F3N2O2S/c1-2-20-11(19)10-9(18-12(17)21-10)7-3-5-8(6-4-7)13(14,15)16/h3-6H,2H2,1H3,(H2,17,18)
• InChIKey: BJSLGHDKMLOINR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-amino-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
• IUPAC传统名: ethyl 2-amino-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
• 别名: Ethyl 2-amino-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate

登记号

• MDL号: MFCD07783811
• PubChem SID: 162081164
• PubChem CID: 26985191

理论计算性质

• Acid pKa: 15.131408
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8909137
• LogD (pH = 7.4): 3.8910098
• Log P: 3.8910112
• 摩尔折射率: 72.736 cm^3
• 极化性: 27.629728 Å^3
• 极化表面积: 65.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true